2-methylhexyl (Z)-octadec-9-enoate

C25H48O2 — CID 141301158

IUPAC2-methylhexyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)CCCC
InChIInChI=1S/C25H48O2/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(26)27-23-24(3)21-7-5-2/h13-14,24H,4-12,15-23H2,1-3H3/b14-13-
InChIKeyXVKMVXDUIZLYPA-YPKPFQOOSA-N
MW380.66 g/mol
LogP8.39
Rot. Bonds20

About 2-methylhexyl (Z)-octadec-9-enoate

2-methylhexyl (Z)-octadec-9-enoate (PubChem CID 141301158) has the molecular formula C25H48O2 and a molecular weight of 380.66 g/mol. Its IUPAC name is 2-methylhexyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-methylhexyl (Z)-octadec-9-enoate
PubChem CID141301158
Molecular FormulaC25H48O2
Molecular Weight380.66 g/mol
Exact Mass380.37
IUPAC Name2-methylhexyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)CCCC
InChIInChI=1S/C25H48O2/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(26)27-23-24(3)21-7-5-2/h13-14,24H,4-12,15-23H2,1-3H3/b14-13-
InChIKeyXVKMVXDUIZLYPA-YPKPFQOOSA-N
XLogP8.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.66
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethyloctyl (Z)-docos-13-enoate
CID 171647483
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
2-methylundecyl undecanoate
CID 71429255
2,6,10,15,19,23-hexamethyltetracosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 172562042
[(2S)-2-octyldodecyl] (Z)-octadec-9-enoate
CID 76959706
(3-methyl-5-octadec-9-enoyloxypentyl) octadec-9-enoate
CID 91406374
[2-hydroxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 131766684
[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 88832893
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate
CID 131801742
[(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (E)-octadec-9-enoate
CID 124524475
[(2R)-2-hydroxy-3-octadecanoyloxypropyl] (Z)-icos-11-enoate
CID 131801762
[(2S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-docos-13-enoate
CID 131801890

Frequently Asked Questions

What is the IUPAC name of 2-methylhexyl (Z)-octadec-9-enoate?
The IUPAC name of 2-methylhexyl (Z)-octadec-9-enoate (CID 141301158) is 2-methylhexyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-methylhexyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-methylhexyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)CCCC.
What is the InChIKey of 2-methylhexyl (Z)-octadec-9-enoate?
The InChIKey is XVKMVXDUIZLYPA-YPKPFQOOSA-N. The full InChI is InChI=1S/C25H48O2/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(26)27-23-24(3)21-7-5-2/h13-14,24H,4-12,15-23H2,1-3H3/b14-13-.
What are the key properties of 2-methylhexyl (Z)-octadec-9-enoate?
2-methylhexyl (Z)-octadec-9-enoate has a molecular weight of 380.66 g/mol, XLogP of 8.39, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexyl (Z)-octadec-9-enoate is sourced from PubChem (CID 141301158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).